(4aR,8aS)-N,N-dimethyl-1-[(2E)-2-methylbut-2-enoyl]-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase ID: 777892
• Molecular Formular: C15H27N3O3S
• Molecular Mass: 329.45818
• Monoisotopic Mass: 329.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)/C(=C/C)/C)CCC2)CC1)N(C)C
• Canonical SMILES: C/C=C(/C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)\C
• InChI: InChI=1S/C15H27N3O3S/c1-5-12(2)15(19)18-9-6-7-13-11-17(10-8-14(13)18)22(20,21)16(3)4/h5,13-14H,6-11H2,1-4H3/b12-5+/t13-,14+/m1/s1
• InChIKey: UHVINWSKSFZZOB-KYYFYTAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-N,N-dimethyl-1-[(2E)-2-methylbut-2-enoyl]-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC Traditional name: (4aR,8aS)-N,N-dimethyl-1-[(2E)-2-methylbut-2-enoyl]-octahydro-1,6-naphthyridine-6-sulfonamide
• Synonyms: (4aR*,8aS*)-N,N-dimethyl-1-[(2E)-2-methyl-2-butenoyl]octahydro-1,6-naphthyridine-6(2H)-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14593452
• LogD (pH = 7.4): 0.14593859
• Log P: 0.14593865
• Molar Refractivity: 88.1148 cm^3
• Polarizability: 34.730606 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.16
• LOG S: -3.56
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1